[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate

C29H35FN4O5 — CID 24998902

IUPAC[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCC(=O)NOC(=O)C1CCCCC1
InChIInChI=1S/C29H35FN4O5/c1-17-24(16-22-21-15-20(30)12-13-23(21)33-27(22)36)32-18(2)26(17)28(37)31-14-8-4-7-11-25(35)34-39-29(38)19-9-5-3-6-10-19/h12-13,15-16,19,32H,3-11,14H2,1-2H3,(H,31,37)(H,33,36)(H,34,35)/b22-16-
InChIKeyYOCHJLQJLBSUSC-JWGURIENSA-N
MW538.62 g/mol
LogP4.71
Rot. Bonds9

About [6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate

[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate (PubChem CID 24998902) has the molecular formula C29H35FN4O5 and a molecular weight of 538.62 g/mol. Its IUPAC name is [6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate
PubChem CID24998902
Molecular FormulaC29H35FN4O5
Molecular Weight538.62 g/mol
Exact Mass538.26
IUPAC Name[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCC(=O)NOC(=O)C1CCCCC1
InChIInChI=1S/C29H35FN4O5/c1-17-24(16-22-21-15-20(30)12-13-23(21)33-27(22)36)32-18(2)26(17)28(37)31-14-8-4-7-11-25(35)34-39-29(38)19-9-5-3-6-10-19/h12-13,15-16,19,32H,3-11,14H2,1-2H3,(H,31,37)(H,33,36)(H,34,35)/b22-16-
InChIKeyYOCHJLQJLBSUSC-JWGURIENSA-N
XLogP4.71
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate?
The IUPAC name of [6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate (CID 24998902) is [6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate.
What is the SMILES notation for [6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate?
The canonical SMILES for [6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCC(=O)NOC(=O)C1CCCCC1.
What is the InChIKey of [6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate?
The InChIKey is YOCHJLQJLBSUSC-JWGURIENSA-N. The full InChI is InChI=1S/C29H35FN4O5/c1-17-24(16-22-21-15-20(30)12-13-23(21)33-27(22)36)32-18(2)26(17)28(37)31-14-8-4-7-11-25(35)34-39-29(38)19-9-5-3-6-10-19/h12-13,15-16,19,32H,3-11,14H2,1-2H3,(H,31,37)(H,33,36)(H,34,35)/b22-16-.
What are the key properties of [6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate?
[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate has a molecular weight of 538.62 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]hexanoylamino] cyclohexanecarboxylate is sourced from PubChem (CID 24998902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).